2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene

C16H16BrFO — CID 114065527

IUPAC2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2cccc(F)c2CBr)c1
InChIInChI=1S/C16H16BrFO/c1-11(2)12-5-3-6-13(9-12)19-16-8-4-7-15(18)14(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeySVJWNKKBWXQPAX-UHFFFAOYSA-N
MW323.21 g/mol
LogP5.64
Rot. Bonds4

About 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene

2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene (PubChem CID 114065527) has the molecular formula C16H16BrFO and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene
PubChem CID114065527
Molecular FormulaC16H16BrFO
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2cccc(F)c2CBr)c1
InChIInChI=1S/C16H16BrFO/c1-11(2)12-5-3-6-13(9-12)19-16-8-4-7-15(18)14(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeySVJWNKKBWXQPAX-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.21
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-6-(3-propan-2-ylphenoxy)phenyl]ethanamine
CID 43109317
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
1-propan-2-yl-3-[2-(trifluoromethoxy)phenoxy]benzene
CID 175733827
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
CID 114846940
(1S)-1-[2-(3-propan-2-ylphenoxy)phenyl]ethanol
CID 63372506
N-[[5-fluoro-2-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43314145
1-[3-(2-fluorophenoxy)phenyl]propan-1-amine
CID 114079138
N-[1-[3-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 79167760
N-[[2-chloro-6-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43282754
[5-chloro-2-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63456890
N-methyl-1-[2-(3-propan-2-ylphenoxy)phenyl]ethanamine
CID 43285337
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene?
The IUPAC name of 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene (CID 114065527) is 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene is CC(C)c1cccc(Oc2cccc(F)c2CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene?
The InChIKey is SVJWNKKBWXQPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO/c1-11(2)12-5-3-6-13(9-12)19-16-8-4-7-15(18)14(16)10-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene?
2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene has a molecular weight of 323.21 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-fluoro-3-(3-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 114065527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).